Application of Paramagnetic Lanthanoid Chelating Tags in NMR Spectroscopy and Their Use for the Localization of Ligands Within Biomacromolecules

The application of paramagnetic lanthanoid chelating tags for the localization of ligands within biomacromolecules enables the elucidation of binding pockets and positioning of ligands within given targets of interest, a crucial prerequisite for rational drug design. This case study consists of an overview about lanthanoid chelating tags, a description of their structural properties, the induced anisotropy as well as approaches for the localization of ligands within biomacromolecules. The localization of sulfonamide inhibitors within human carbonic anhydrase II with an accuracy of up to 0.8 Å over distances of 22–38 Å using 19F pseudocontact shift is presented as a practical example.